Gaussian 09 GINC-KIMIK2023 CBGUSER 000080800 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:6,4,2,13,11,12,3,9,10,5,7,8,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:31OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30854.inp" -scrdir="/scratch/" chk=000080800.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 7 3 4 14 15 5 16 17 6 18 19 20 21 24 25 26 8 22 23 9 10 11 27 12 28 13 29 13 30 31 1.4208 1.4213 1.5271 1.5284 1.0968 1.0969 1.5221 1.0972 1.0973 1.5205 1.0962 1.0962 1.0963 1.0963 1.0946 1.0947 1.0945 1.5004 1.0972 1.0972 1.3904 1.3905 1.3949 1.0865 1.3948 1.0865 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 24 24 25 1 1 1 8 8 22 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 24 25 26 25 26 26 8 22 23 22 23 23 9 10 10 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 111.5548 111.3374 109.6505 109.5136 109.6579 109.4672 107.1186 111.6771 110.2665 110.2406 109.4223 109.2103 105.8505 111.4893 109.8468 109.8912 109.2253 109.0576 107.2288 108.8627 109.467 109.6206 110.0843 109.9737 108.8205 111.0147 110.9929 110.258 108.3134 108.0777 108.0777 109.0527 110.0378 110.0432 110.1327 110.1088 107.4538 119.6905 119.6869 120.6226 119.6971 120.9257 119.3771 119.6886 120.9229 119.3884 119.9882 120.0132 119.9987 119.9977 120.0126 119.9897 120.0059 119.9925 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 5 5 5 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 22 22 23 23 7 7 10 10 7 7 9 9 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 20 21 8 22 23 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 179.1621 -60.4629 58.8295 -179.9974 59.101 -59.1219 -178.2796 59.8352 -56.6822 60.1879 -61.6973 -178.2147 -57.0793 -178.9645 64.5181 178.6145 -60.1651 57.5754 -59.8574 61.363 179.1035 57.3871 178.6076 -63.6519 179.3653 59.3719 -60.5202 -58.2643 -178.2577 61.8502 57.1743 -62.8192 177.2887 -60.3408 60.1861 179.9156 178.0775 -61.3956 58.3339 61.1835 -178.2896 -58.5601 -90.0218 89.9962 30.8217 -149.1603 149.1428 -30.8392 -179.9791 0.15 0.0028 -179.8682 179.9853 -0.1489 0.0035 179.8693 -0.0034 -179.9633 179.8695 -0.0903 -0.0091 179.9621 -179.8769 0.0942 -0.0022 -179.9823 179.9577 -0.0224 0.0084 179.9885 -179.9627 0.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5721 LenP2D= 18784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.98D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00216 0.00358 0.00416 0.00497 0.00610 0.00868 0.01711 0.02132 0.02157 0.02163 0.02182 0.02193 0.02203 0.02280 0.02666 0.03558 0.03567 0.03599 0.04863 0.04877 0.04958 0.05506 0.05556 0.05601 0.06017 0.06810 0.07131 0.08371 0.08432 0.08492 0.10514 0.11343 0.12196 0.12253 0.12263 0.13618 0.14847 0.15693 0.15963 0.15975 0.16000 0.16016 0.16037 0.16038 0.16116 0.20043 0.21694 0.21878 0.21997 0.22046 0.22115 0.23118 0.24064 0.24531 0.27764 0.29647 0.29851 0.30313 0.30492 0.31603 0.33246 0.33972 0.34007 0.34045 0.34060 0.34078 0.34107 0.34119 0.34175 0.34240 0.34278 0.34362 0.34587 0.35192 0.35269 0.35270 0.35412 0.36383 0.38661 0.42493 0.42639 0.43265 0.44909 0.46433 0.47154 0.50981 RFO step: Lambda=-2.03170195D-09. 1 2 0.00080155 0.00000032 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.77394 2.76027 2.92120 2.92135 2.09827 2.09831 2.89314 2.09246 2.09242 2.91730 2.09566 2.09556 2.10594 2.10591 2.09104 2.09100 2.08905 2.87251 2.10739 2.10665 2.67357 2.68005 2.67311 2.06595 2.66822 2.07520 2.67092 2.07154 2.67423 2.07120 2.07100 1.96195 1.96881 1.91401 1.91479 1.90328 1.90380 1.85567 1.96377 1.91963 1.91999 1.89571 1.89734 1.86451 1.97029 1.90422 1.90475 1.91310 1.91309 1.85478 1.88293 1.91770 1.91716 1.93239 1.93087 1.88305 1.93767 1.93765 1.94552 1.87815 1.88100 1.88105 1.91585 1.91706 1.91852 1.92051 1.92104 1.87043 2.11857 2.08365 2.08097 2.09780 2.07106 2.11432 2.10420 2.09165 2.08734 2.10195 2.08803 2.09321 2.09552 2.09179 2.09588 2.08594 2.09975 2.09750 3.12938 -1.04558 1.02331 -3.14113 1.02821 -1.02570 3.13514 1.01928 -1.02983 1.01016 -1.10570 3.12837 -1.02184 -3.13771 1.09637 -3.13972 -1.00818 1.01156 -1.00869 1.12285 -3.14059 1.01107 -3.14057 -1.12083 -3.13578 1.04840 -1.03833 -1.00630 -3.10531 1.09115 1.01633 -1.08268 3.11378 -1.04518 1.04330 3.14068 3.11147 -1.08324 1.01414 1.08204 -3.11268 -1.01529 -0.05086 3.09422 2.06090 -1.07720 -2.16477 0.98031 -3.13699 0.00698 0.00112 -3.13809 3.13668 -0.00578 -0.00150 3.13922 -0.00008 -3.14106 3.13907 -0.00191 0.00084 3.14112 -3.13988 0.00040 -0.00060 -3.14125 3.14039 -0.00026 0.00022 3.14087 -3.14006 0.00059 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00029 0.00030 0.00021 0.00019 0.00018 0.00015 0.00016 0.00016 0.00016 0.00016 0.00017 0.00016 0.00016 0.00017 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00021 0.00019 0.00019 0.00020 0.00018 0.00018 0.00020 0.00018 0.00017 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00048 0.00044 0.00050 0.00046 0.00050 0.00046 -0.00007 -0.00010 -0.00003 -0.00006 0.00007 0.00007 0.00003 0.00003 0.00001 0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00033 0.00032 0.00032 -0.00015 -0.00014 -0.00014 -0.00024 -0.00025 -0.00025 -0.00025 -0.00026 -0.00026 -0.00024 -0.00025 -0.00025 -0.00007 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00030 0.00036 0.00029 0.00035 0.00030 0.00037 0.00007 0.00011 0.00000 0.00004 -0.00008 -0.00007 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00062 0.00062 0.00062 0.00005 0.00005 0.00004 -0.00008 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00003 0.00004 0.00004 0.00002 0.00004 0.00004 0.00003 0.00004 0.00005 0.00020 0.00022 0.00020 0.00020 0.00022 0.00019 0.00020 0.00021 0.00019 0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00078 0.00080 0.00079 0.00082 0.00080 0.00082 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 2.77395 2.76027 2.92120 2.92136 2.09827 2.09831 2.89314 2.09246 2.09242 2.91729 2.09566 2.09556 2.10594 2.10590 2.09104 2.09100 2.08905 2.87252 2.10738 2.10665 2.67354 2.68008 2.67313 2.06595 2.66820 2.07519 2.67089 2.07154 2.67425 2.07120 2.07100 1.96196 1.96881 1.91400 1.91479 1.90329 1.90379 1.85567 1.96378 1.91962 1.91999 1.89572 1.89733 1.86451 1.97029 1.90423 1.90475 1.91311 1.91308 1.85478 1.88292 1.91769 1.91715 1.93240 1.93088 1.88305 1.93767 1.93764 1.94553 1.87815 1.88101 1.88106 1.91585 1.91707 1.91851 1.92051 1.92103 1.87044 2.11862 2.08359 2.08097 2.09779 2.07105 2.11434 2.10420 2.09164 2.08735 2.10195 2.08802 2.09322 2.09551 2.09180 2.09587 2.08594 2.09975 2.09749 3.12999 -1.04497 1.02393 -3.14108 1.02826 -1.02566 3.13506 1.01919 -1.02992 1.01007 -1.10580 3.12828 -1.02193 -3.13780 1.09628 -3.13970 -1.00814 1.01161 -1.00867 1.12289 -3.14055 1.01110 -3.14053 -1.12079 -3.13557 1.04862 -1.03813 -1.00610 -3.10510 1.09134 1.01653 -1.08246 3.11397 -1.04513 1.04333 3.14071 3.11149 -1.08322 1.01415 1.08207 -3.11265 -1.01527 -0.05008 3.09502 2.06169 -1.07639 -2.16397 0.98113 -3.13700 0.00699 0.00109 -3.13811 3.13667 -0.00578 -0.00148 3.13925 -0.00005 -3.14107 3.13908 -0.00193 0.00084 3.14112 -3.13990 0.00038 -0.00060 -3.14126 3.14041 -0.00025 0.00021 3.14087 -3.14007 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002912 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.146739e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 5 7 3 4 14 15 5 16 17 6 18 19 20 21 24 25 26 8 22 23 9 10 11 27 12 28 13 29 13 30 31 1.4679 1.4607 1.5458 1.5459 1.1104 1.1104 1.531 1.1073 1.1073 1.5438 1.109 1.1089 1.1144 1.1144 1.1065 1.1065 1.1055 1.5201 1.1152 1.1148 1.4148 1.4182 1.4145 1.0933 1.412 1.0981 1.4134 1.0962 1.4151 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 24 24 25 1 1 1 8 8 22 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 24 25 26 25 26 26 8 22 23 22 23 23 9 10 10 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 112.4113 112.8048 109.6647 109.7093 109.0498 109.0794 106.322 112.5156 109.9865 110.0072 108.6161 108.7096 106.8288 112.8894 109.1038 109.1341 109.6127 109.6119 106.271 107.8842 109.876 109.845 110.7176 110.6307 107.8906 111.0204 111.0192 111.4703 107.61 107.7734 107.7765 109.7701 109.8393 109.923 110.0372 110.0673 107.1678 121.3848 119.3843 119.2305 120.195 118.663 121.1419 120.5619 119.8425 119.5957 120.4326 119.6355 119.9319 120.0642 119.8506 120.0852 119.5157 120.3065 120.1777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 7 5 5 5 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 22 22 23 23 7 7 10 10 7 7 9 9 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 20 21 8 22 23 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 24 25 26 24 25 26 24 25 26 9 10 9 10 9 10 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 179.3 -59.9076 58.6316 -179.9736 58.9122 -58.7685 179.6306 58.4002 -59.005 57.8782 -63.3522 179.2426 -58.5471 -179.7774 62.8173 -179.8928 -57.7645 57.9583 -57.7937 64.3346 -179.9426 57.93 -179.9417 -64.2189 -179.6668 60.0687 -59.4917 -57.6569 -177.9214 62.5182 58.2316 -62.0329 178.4067 -59.8841 59.7766 179.9478 178.2739 -62.0653 58.1058 61.9961 -178.3431 -58.172 -2.914 177.2857 118.0811 -61.7192 -124.0323 56.1675 -179.7366 0.4 0.064 -179.7995 179.7186 -0.3314 -0.086 179.864 -0.0044 -179.9695 179.8557 -0.1094 0.0481 179.9729 -179.9021 0.0227 -0.0341 -179.9801 179.9309 -0.0151 0.0124 179.9584 -179.9123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,4,2,13,11,12,3,9,10,5,7,8,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:31OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757207 0.000000 2.394495 1.527099 0.000000 4.917369 1.528409 2.523209 0.000000 1.420770 2.523070 1.522078 3.879594 0.000000 6.234434 2.520014 3.876033 1.520467 5.042465 0.000000 1.421298 4.871718 3.682246 6.175406 2.349989 7.390276 0.000000 2.379823 6.122550 4.769527 7.290554 3.664055 8.612331 1.500400 0.000000 3.209962 6.839828 5.476019 7.935981 4.474474 9.271782 2.500239 1.390441 0.000000 3.209709 6.837228 5.466373 7.940167 4.474232 9.288034 2.500215 1.390466 2.415855 0.000000 4.433123 8.095125 6.670293 9.105192 5.773173 10.493381 3.782111 2.408472 1.394882 2.789804 0.000000 4.432806 8.092810 6.662244 9.108713 5.772871 10.507625 3.781992 2.408351 2.789614 1.394837 2.416057 0.000000 4.931999 8.653607 7.189649 9.638343 6.323052 11.060366 4.281307 2.780906 2.415842 2.415938 1.394859 1.394880 0.000000 4.068552 1.096790 2.159042 2.160287 2.767192 2.761291 5.023954 6.345626 7.230648 6.926846 8.497949 8.240866 8.945859 0.000000 4.043973 1.096928 2.157397 2.157955 2.740552 2.738840 4.997817 6.320745 6.905053 7.204499 8.219646 8.472671 8.922700 1.764785 0.000000 2.630538 2.167173 1.097198 2.771516 2.152028 4.189312 3.959066 4.858649 5.693187 5.293202 6.763901 6.430688 7.086596 2.509637 3.070099 0.000000 2.618802 2.166945 1.097330 2.746315 2.149414 4.158107 3.958181 4.852105 5.300362 5.670784 6.432629 6.741005 7.074710 3.070993 2.525913 1.750903 0.000000 5.064527 2.162263 2.767704 1.096214 4.188533 2.147365 6.373364 7.381549 8.120452 7.854932 9.208636 8.975210 9.597078 2.502001 3.066002 2.563410 3.084110 0.000000 5.023945 2.162810 2.747804 1.096190 4.157627 2.145199 6.335222 7.337844 7.807930 8.077494 8.925972 9.162589 9.548120 3.068037 2.514932 3.091630 2.514102 1.764979 0.000000 2.063647 2.765809 2.159777 4.173599 1.096300 5.165031 2.607080 3.982701 4.562684 5.016116 5.933501 6.288791 6.676138 3.116720 2.527906 3.063283 2.502999 4.723841 4.349151 0.000000 2.065573 2.773291 2.158395 4.196002 1.096327 5.199477 2.596499 3.977211 5.008657 4.562417 6.283797 5.934098 6.674442 2.565054 3.089876 2.498083 3.060292 4.399006 4.716161 1.783055 0.000000 2.071846 5.023064 4.010096 6.389729 2.605466 7.498892 1.097185 2.142022 2.640320 3.353373 4.009645 4.511180 4.771391 5.240032 4.906102 4.538795 4.188029 6.761499 6.491695 2.378807 2.954385 0.000000 2.071956 5.021067 4.001008 6.394122 2.605736 7.514202 1.097241 2.141762 3.353137 2.639940 4.510977 4.009193 4.771038 4.930944 5.212472 4.169779 4.529916 6.528328 6.729444 2.973612 2.367202 1.769159 0.000000 6.438106 2.782742 4.190254 2.168779 5.186546 1.094592 7.504216 8.780750 9.342866 9.588220 10.610332 10.826907 11.293545 3.129220 2.548506 4.741975 4.372610 3.066009 2.500814 5.074681 5.411828 7.452052 7.677469 0.000000 6.470413 2.781239 4.203678 2.168597 5.211227 1.094711 7.536696 8.818077 9.607730 9.401214 10.851525 10.668982 11.336367 2.571164 3.094529 4.414778 4.726075 2.504463 3.064405 5.400271 5.135506 7.689248 7.500585 1.774696 0.000000 7.068677 3.470722 4.676361 2.159227 5.966632 1.094529 8.295579 9.445126 10.067660 10.085726 11.237554 11.253618 11.786612 3.761564 3.745078 4.859446 4.823004 2.473721 2.472599 6.136417 6.173320 8.444969 8.461333 1.771908 1.772005 0.000000 3.307140 6.620456 5.355673 7.715629 4.375009 8.989508 2.717496 2.160245 1.086516 3.404580 2.147824 3.876084 3.396268 7.109874 6.528822 5.764896 5.061694 8.036614 7.505011 4.221876 5.046256 2.455552 3.694899 8.944090 9.397598 9.791635 0.000000 3.306641 6.615620 5.338022 7.723272 4.374510 9.019347 2.717380 2.160202 3.404518 1.086474 3.876232 2.147871 3.396375 6.548109 7.082460 5.039362 5.733175 7.551189 7.997679 5.056780 4.224434 3.694944 2.455140 9.395804 9.017307 9.824708 4.309233 0.000000 5.244146 8.777832 7.374816 9.738609 6.536053 11.117490 4.652903 3.393525 2.154249 3.875874 1.086070 3.400236 2.154074 9.265902 8.824165 7.540531 7.012461 9.899282 9.460127 6.582272 7.138887 4.708421 5.456028 11.172392 11.549730 11.834193 2.471138 4.962297 0.000000 5.243804 8.774194 7.362020 9.744626 6.535723 11.141558 4.652842 3.393453 3.875702 2.154217 3.400189 1.086088 2.154012 8.843433 9.240157 7.003022 7.510127 9.510510 9.854407 7.145030 6.585342 5.456267 4.708034 11.536179 11.243363 11.861478 4.962167 2.471260 4.297035 0.000000 5.984302 9.679335 8.197134 10.612154 7.385896 12.055614 5.367391 3.866991 3.400057 3.400175 2.154020 2.154136 1.086085 9.987785 9.965108 8.050583 8.037568 10.535295 10.485235 7.744833 7.743912 5.836579 5.836227 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85940 0.94223 0.89781 0.95792 1.35984 1.12953 0.13399 0.46198 0.36343 1.17426 0.81426 0.72612 0.59328 0.86804 0.92229 0.88550 0.05300 0.18236 0.13409 1.17424 0.81419 0.72654 0.60138 0.86605 0.93551 0.88353 0.05777 0.21451 0.12496 1.17426 0.81427 0.72673 0.58745 0.86425 0.92567 0.88541 0.03894 0.20657 0.13961 1.17435 0.81414 0.74759 0.58300 0.75876 0.96015 0.89870 -0.00081 0.19009 0.12890 1.17422 0.81433 0.72657 0.66950 0.88521 0.92258 0.91512 0.14864 0.23061 0.21373 1.17430 0.81408 0.74275 0.66173 0.82364 0.97327 0.84351 0.04925 0.22052 0.11345 1.17433 0.81390 0.75965 0.35737 0.88452 0.93119 0.79987 -0.08851 -0.24162 0.10572 1.17436 0.81401 0.75488 0.52955 0.89629 0.93975 0.79771 0.11679 0.17072 0.21719 1.17436 0.81401 0.75489 0.52939 0.89624 0.94024 0.79730 0.11605 0.17406 0.21449 1.17438 0.81411 0.75636 0.50109 0.89356 0.93958 0.79260 0.06463 0.10226 0.19627 1.17438 0.81411 0.75635 0.50114 0.89367 0.93916 0.79294 0.06546 0.09845 0.19924 1.17438 0.81414 0.75657 0.51106 0.90674 0.92032 0.79729 0.16947 -0.03294 0.22340 0.51868 0.29026 0.51858 0.29385 0.51623 0.27193 0.51603 0.27345 0.51921 0.27758 0.51921 0.27807 0.52318 0.29633 0.52320 0.29696 0.52228 0.29176 0.52226 0.29131 0.51567 0.27305 0.51563 0.27309 0.51613 0.26498 0.52048 0.23952 0.52049 0.23945 0.52098 0.24881 0.52097 0.24885 0.52067 0.24666 -0.4561 0.0292 1.2485 1.3295 -74.5302 -73.9246 -80.7180 -0.1070 -3.0606 -0.0887 1.8607 2.4664 -4.3271 -0.1070 -3.0606 -0.0887 89.8651 0.0796 -0.0230 30.9268 -0.0444 -28.8087 11.9000 0.0401 -0.2384 -0.3344 -6523.1692 -340.5915 -328.3529 -5.8115 -109.3801 -2.1053 -0.6040 6.3503 -0.0993 -1087.5986 -1154.5532 -113.6869 -0.6082 -13.5720 0.2414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,4,2,13,11,12,3,9,10,5,7,8,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:31OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821581 0.000000 2.424654 1.545832 0.000000 4.999558 1.545913 2.575252 0.000000 1.467907 2.558526 1.530984 3.939767 0.000000 6.351487 2.574795 3.955306 1.543769 5.133305 0.000000 1.460672 4.988399 3.755757 6.307006 2.433768 7.561750 0.000000 2.438482 6.248199 4.857975 7.429168 3.767459 8.789129 1.520065 0.000000 2.756766 6.443008 4.927805 7.394963 4.224336 8.861315 2.559729 1.414793 0.000000 3.762208 7.501727 6.182244 8.756590 4.960792 10.067326 2.537222 1.418222 2.443897 0.000000 4.170383 7.812239 6.281181 8.686966 5.638161 10.180522 3.855603 2.452684 1.414547 2.818825 0.000000 4.893998 8.705205 7.306443 9.871100 6.208895 11.244822 3.841760 2.457922 2.827101 1.411962 2.443578 0.000000 5.061784 8.845521 7.353044 9.844454 6.496914 11.300103 4.361902 2.842028 2.454384 2.449134 1.413388 1.415140 0.000000 4.131449 1.110357 2.185794 2.177900 2.792790 2.797693 5.134959 6.469131 6.805289 7.636857 8.187870 8.890205 9.137264 0.000000 4.138957 1.110379 2.186387 2.178301 2.798747 2.799243 5.149696 6.482999 6.798267 7.667738 8.182840 8.917387 9.148501 1.777307 0.000000 2.633920 2.187639 1.107282 2.815597 2.156921 4.254578 4.004359 4.915824 4.810847 6.263915 6.089422 7.291794 7.221578 2.545723 3.104097 0.000000 2.640086 2.187890 1.107262 2.820656 2.158121 4.259178 4.016612 4.928626 4.797457 6.295588 6.079868 7.319749 7.231981 3.103810 2.543144 1.778206 0.000000 5.104251 2.177577 2.797468 1.108977 4.221307 2.182283 6.459675 7.469086 7.318805 8.817243 8.550951 9.863229 9.749093 2.530932 3.091886 2.581790 3.139524 0.000000 5.112121 2.177930 2.799452 1.108922 4.226640 2.182231 6.473077 7.483004 7.314394 8.845832 8.548317 9.889692 9.761734 3.091824 2.531020 3.134527 2.589529 1.774445 0.000000 2.123441 2.824265 2.189287 4.263747 1.114414 5.291379 2.698206 4.095885 4.704762 5.158095 6.097641 6.453438 6.856514 3.155523 2.605959 3.092930 2.522160 4.790242 4.449245 0.000000 2.123038 2.818324 2.188168 4.255332 1.114398 5.280983 2.687660 4.088789 4.727083 5.127114 6.115899 6.429805 6.854146 2.592928 3.156239 2.522697 3.093103 4.435871 4.787568 1.801896 0.000000 2.117274 5.153934 4.089813 6.541909 2.688133 7.698383 1.115181 2.171599 3.272887 2.854416 4.479580 4.184287 4.850576 5.361398 5.072355 4.595346 4.247009 6.871099 6.649958 2.469641 3.042615 0.000000 2.118033 5.144475 4.082567 6.527353 2.688127 7.682906 1.114791 2.171691 3.307132 2.816843 4.506423 4.160856 4.853946 5.047523 5.370255 4.225749 4.599829 6.619671 6.870051 3.057880 2.458102 1.794519 0.000000 6.584012 2.842640 4.281323 2.198435 5.296642 1.106530 7.708129 8.994445 9.155993 10.229786 10.499326 11.446574 11.572639 3.161686 2.613648 4.820374 4.482404 3.108821 2.548390 5.219527 5.509260 7.684240 7.875939 0.000000 6.577394 2.841773 4.279625 2.198403 5.291749 1.106509 7.696218 8.982316 9.159225 10.204372 10.501228 11.423100 11.561569 2.611026 3.162389 4.478140 4.822981 2.548853 3.108747 5.514238 5.203784 7.876969 7.656415 1.785948 0.000000 7.196914 3.538057 4.772734 2.203316 6.072031 1.105478 8.476288 9.629929 9.582448 10.947916 10.852161 12.073760 12.034520 3.813837 3.815554 4.941356 4.947636 2.529693 2.530069 6.278945 6.267777 8.655611 8.637828 1.786978 1.786995 0.000000 2.340601 5.690839 4.147259 6.503118 3.740986 8.005239 2.751701 2.163480 1.093256 3.428181 2.189905 3.920246 3.450925 6.144447 6.119308 3.964835 3.923616 6.388555 6.366575 4.327849 4.373594 3.501570 3.554967 8.346198 8.362855 8.663884 0.000000 4.151761 7.668912 6.489373 9.030650 5.115864 10.240916 2.735934 2.183408 3.440300 1.098147 3.916960 2.175112 3.441467 7.701399 7.746433 6.666599 6.711813 9.161998 9.201540 5.181704 5.129676 2.799938 2.728168 10.339025 10.302976 11.184687 4.334696 0.000000 4.786138 8.191389 6.645683 8.899353 6.230901 10.427271 4.733951 3.442754 2.176271 3.915031 1.096214 3.438234 2.178424 8.639910 8.622818 6.361976 6.337327 8.690635 8.675902 6.748188 6.780001 5.382382 5.420752 10.798260 10.810029 11.006519 2.522049 5.013169 0.000000 5.878834 9.659654 8.302101 10.874770 7.129657 12.217062 4.712571 3.448450 3.923118 2.176115 3.438817 1.096031 2.181498 9.795664 9.832020 8.311144 8.348449 10.885078 10.919713 7.311691 7.276796 4.940204 4.903274 12.391357 12.360136 13.073909 5.016230 2.499851 4.346893 0.000000 6.125545 9.882880 8.374182 10.830960 7.571443 12.306588 5.457809 3.937952 3.448015 3.442865 2.182203 2.182403 1.095924 10.191060 10.201666 8.200776 8.210562 10.700007 10.712259 7.936356 7.934878 5.924477 5.928211 12.596934 12.586148 13.008619 4.359865 4.346451 2.513400 2.515470 0.000000 3.1703273 0.2077361 0.1964500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5668 LenP2D= 18604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.09D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.248933363561 -542.347155180697 -0.098221817136 -542.527232457018 -0.180077276321 -542.529129604619 -0.001897147601 -542.533014830221 -0.003885225602 -542.533104092907 -0.000089262686 -542.533107339117 -0.000003246210 -542.533109842670 -0.000002503552 -542.533065147926 0.000044694744 -542.533065471198 -0.000000323273 -542.533065438668 0.000000032531 -542.533065495382 -0.000000056714 -542.533065497089 -0.000000001707 -542.533065497180 -0.000000000091 -542.533065497208 -0.000000000029 -542.533065497 15 5.405111663284e+02 -2.724819517862e+03 9.102688647772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79452378e-01 1.14889594e-02 4.91195922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003520794 -0.000141635 -0.028541937 0.003436627 -0.000362981 -0.007401619 0.003803337 -0.000107417 0.002408385 -0.001512700 0.000080814 0.004837419 -0.016068674 0.000278268 -0.005313336 -0.005747597 0.000188878 -0.003149038 0.016579848 0.000062092 0.007730312 -0.019349622 0.000215841 0.012361548 0.003454753 -0.011855238 -0.001224158 0.003472165 0.011681307 -0.001605603 0.004903682 -0.011129802 -0.003025641 0.005018476 0.011065587 -0.003408063 0.011500253 -0.000129000 -0.005949301 -0.002134248 0.006120290 0.005024172 -0.001896656 -0.006032009 0.005352157 0.001423635 0.005993841 -0.002593253 0.001184577 -0.006002403 -0.002567671 0.002401704 0.005483314 -0.005238080 0.003005184 -0.005449678 -0.004951482 -0.003664825 -0.008664756 0.009135113 -0.003220573 0.008807060 0.009168648 -0.001094700 -0.008864918 0.007607535 -0.001108472 0.009079387 0.007247145 -0.001828773 -0.005495681 0.004647418 -0.002202635 0.005367417 0.004617924 -0.007238506 -0.000193171 -0.003633690 -0.004621956 -0.004509571 0.002412234 -0.004600011 0.004648574 0.002258606 0.003204596 -0.005788984 -0.001509232 0.003219991 0.005711193 -0.001702720 0.006160325 -0.000056619 -0.002993793 0.028541937 0.006799077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.543802416066 -542.543849525909 -0.000047109844 -542.543849632691 -0.000000106782 -542.543849647631 -0.000000014939 -542.543849650477 -0.000000002846 -542.543849650598 -0.000000000121 -542.543849650639 -0.000000000041 -542.543849650636 0.000000000003 -542.543849651 8 5.396007778492e+02 -2.701794452608e+03 8.993357170137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760125 -9.945804 -9.939900 -9.909813 -9.900622 -9.899989 -9.898305 -9.897979 -9.892465 -9.891772 -9.890136 -9.889391 -9.880606 -0.931738 -0.769795 -0.725155 -0.695717 -0.670043 -0.664846 -0.617168 -0.585209 -0.542305 -0.528717 -0.519291 -0.512648 -0.454652 -0.434338 -0.434241 -0.409194 -0.402977 -0.383636 -0.381497 -0.379789 -0.367772 -0.363686 -0.351096 -0.339169 -0.321244 -0.310004 -0.298099 -0.294549 -0.293557 -0.287941 -0.279383 -0.276692 -0.262889 -0.219651 -0.214149 -0.200626 -0.031725 -0.026794 0.054058 0.083222 0.089379 0.094982 0.099673 0.105994 0.112752 0.131319 0.137761 0.147474 0.147951 0.148580 0.153168 0.164748 0.169598 0.173138 0.178461 0.182908 0.184159 0.194743 0.200667 0.207258 0.208972 0.214889 0.228572 0.238687 0.244161 0.246190 0.258799 0.262663 0.275917 0.276407 0.290797 0.292432 0.306330 0.307702 0.319215 0.326871 0.329169 0.342588 0.346939 0.351543 0.366794 0.368808 0.374572 0.382079 0.394078 0.407339 0.409448 0.412608 0.425873 0.436167 0.447458 0.449221 0.457411 0.482545 0.489289 0.497997 0.504695 0.516973 0.520258 0.562589 0.613777 0.620857 0.636033 0.666497 0.696951 0.728423 0.751117 0.830513 0.868644 0.879605 0.891047 0.904122 0.914469 0.927559 0.952169 0.975812 0.984371 0.988004 0.988941 1.001479 1.031941 1.042700 1.063480 1.081787 1.097910 1.104718 1.133733 1.146496 1.157627 1.162650 1.168957 1.188483 1.208487 1.244642 1.279182 1.332219 1.344935 1.451788 1.490734 1.788382 22.327172 22.490348 22.533073 22.560988 22.566009 22.593698 22.622041 22.651233 22.665597 22.676658 22.687640 22.783415 41.548725 29.117736 15.958256 15.959184 15.955244 15.956019 15.955304 15.956055 15.956275 15.954725 15.958670 15.958907 15.957168 15.957720 2.470439 1.497875 1.368024 1.524568 1.521071 1.596757 1.571330 1.565852 1.425661 1.488014 1.355029 1.341771 1.018435 0.917761 1.519184 0.946841 1.368758 1.334248 1.004200 1.279124 1.137200 1.200385 1.340573 1.042034 1.229227 0.984608 1.421215 1.391301 1.096595 1.239727 1.515720 1.026249 2.001366 1.241418 1.321138 1.895429 1.374196 1.402049 1.731946 1.161652 0.943290 1.385334 1.588639 1.298215 1.140641 0.967011 1.127739 1.276318 1.352642 1.146060 1.096748 1.243399 1.046792 1.253025 0.842239 1.305068 1.405436 1.264405 1.255645 1.539580 1.589896 1.169207 1.234138 1.144957 1.595016 1.281447 1.118795 1.543451 1.488451 1.239910 1.497531 1.214597 1.058679 1.322016 1.738338 1.227507 1.458584 1.337802 1.747182 1.750490 2.093940 1.374560 1.659868 1.678233 1.739946 1.433619 1.803878 1.527554 2.024241 2.417342 1.277045 2.447330 2.310394 2.528399 1.570635 2.548056 1.984423 2.207668 1.260855 1.862287 2.064280 2.073786 3.365392 1.962260 2.147205 2.796113 2.373656 2.884226 3.008519 2.804067 2.711250 2.900472 2.936302 3.060332 3.010645 2.978210 2.931436 2.509198 2.961908 3.013218 3.027692 2.524623 2.924789 2.579165 2.573108 2.716407 2.649579 2.701241 2.577473 2.600971 2.570398 2.652177 2.748749 2.756571 2.745318 2.751396 2.854596 2.817933 2.909138 5.108233 57.407845 57.411439 57.409807 57.405900 57.405667 57.400559 57.400143 57.388075 57.379568 57.376097 57.396163 57.381041 105.845778 5.396007778492D+02 PT3709.200S 2017-06-11T19:27:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.238432 -0.353195 -0.398685 -0.363152 -0.254852 -0.700505 -0.416499 0.503576 -0.411233 -0.411038 -0.234857 -0.234896 -0.240423 0.191056 0.187562 0.211838 0.210529 0.203209 0.202719 0.180492 0.179846 0.185953 0.186424 0.211279 0.211281 0.218891 0.240006 0.240054 0.230207 0.230175 0.232671 0.00000 -9.89999 -9.89830 -9.89798 -9.89246 -9.89177 -9.89014 -9.88939 -9.88061 -0.93174 -0.76979 -0.72515 -0.69572 -0.67004 -0.66485 -0.61717 -0.58521 -0.54231 -0.52872 -0.51929 -0.51265 -0.45465 -0.43434 -0.43424 -0.40919 -0.40298 -0.38364 -0.38150 -0.37979 -0.36777 -0.36369 -0.35110 -0.33917 -0.32124 -0.31000 -0.29810 -0.29455 -0.29356 -0.28794 -0.27938 -0.27669 -0.26289 -0.21965 -0.21415 -0.20063 -0.03172 -0.02679 0.05406 0.08322 0.08938 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85938 0.94215 0.92197 0.94279 1.28629 1.18434 0.17066 0.44490 0.40429 1.17431 0.81428 0.72448 0.61082 0.85630 0.90542 0.88930 0.05413 0.16517 0.14799 1.17428 0.81421 0.72531 0.61595 0.85813 0.91566 0.89291 0.05915 0.18491 0.14920 1.17431 0.81429 0.72490 0.60654 0.85312 0.90717 0.88913 0.04150 0.18233 0.15798 1.17443 0.81415 0.74492 0.60579 0.73655 0.93474 0.90482 0.00262 0.18580 0.15102 1.17426 0.81436 0.72481 0.68489 0.87364 0.91460 0.91106 0.14864 0.22701 0.22003 1.17437 0.81414 0.74158 0.65089 0.80668 0.91885 0.87554 0.04923 0.16997 0.14290 1.17440 0.81399 0.75722 0.41101 0.89744 0.81722 0.86755 -0.14479 0.07887 -0.05384 1.17439 0.81403 0.75154 0.56906 0.94529 0.80623 0.85994 0.13167 0.20467 0.15568 1.17438 0.81410 0.74966 0.54551 0.91346 0.82493 0.87764 0.01991 0.23697 0.22122 1.17442 0.81414 0.75537 0.51850 0.91232 0.81332 0.87547 -0.04795 0.21579 0.18613 1.17442 0.81416 0.75540 0.51474 0.92742 0.81102 0.86428 0.10210 0.17550 0.08938 1.17442 0.81418 0.75511 0.52616 0.93108 0.80983 0.86209 0.11690 0.16398 0.08906 0.51315 0.30268 0.51315 0.30203 0.51165 0.27921 0.51178 0.27927 0.51391 0.28908 0.51394 0.28904 0.51482 0.29974 0.51485 0.30096 0.51168 0.28722 0.51207 0.28736 0.51081 0.27977 0.51082 0.27979 0.51125 0.27123 0.51194 0.21013 0.51632 0.25941 0.51632 0.26048 0.51656 0.26030 0.51623 0.25831 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289141 -0.342195 -0.389700 -0.351289 -0.254838 -0.693310 -0.344161 0.380923 -0.412499 -0.377769 -0.217526 -0.228423 -0.242807 0.184171 0.184820 0.209135 0.208952 0.197009 0.197024 0.185439 0.184184 0.201100 0.200570 0.209418 0.209399 0.217527 0.277923 0.224272 0.223195 0.223140 0.225457 0.00000 -4.39095631e-01 2.95039945e-01 4.88764540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1161 0.7499 1.2423 1.8307 -73.7061 -80.0247 -76.7516 0.5519 -0.0138 4.5272 3.1214 -3.1972 0.0759 0.5519 -0.0138 4.5272 88.3986 1.2833 0.0991 10.0656 0.5424 -5.5119 21.5308 -2.6752 0.4606 15.2512 -6670.1633 -262.0364 -392.2651 -96.1609 -14.2726 -125.7977 -88.1957 -22.9026 -83.5979 -1205.6304 -1191.5669 -103.4160 23.4097 -4.3822 -43.8386 0 -542.5438497 3.923E-9 5.472E-6 2.3206569,-2.3770503,0.0563935,0.4103428,-0.0102501,3.3658459 C01 [X(C12H18O1)] -0.4390956 0.2950399 0.4887645 @ 0.000004608 0.000003349 -0.000004874 0.000000279 -0.000002295 -0.000000023 0.000001312 -0.000000045 -0.000000413 -0.000002669 0.000002556 -0.000003110 -0.000008484 -0.000001597 0.000004723 0.000002332 -0.000004756 -0.000002747 0.000000355 -0.000003594 0.000013020 -0.000013402 -0.000010038 -0.000024524 -0.000001553 0.000001553 0.000013499 0.000019794 0.000003609 0.000006578 0.000014483 0.000006406 0.000001906 -0.000011158 0.000005386 0.000013603 -0.000006263 -0.000006025 -0.000007485 0.000000084 0.000001142 0.000000709 -0.000000397 -0.000001772 -0.000003283 -0.000000542 -0.000000699 -0.000002159 0.000001626 0.000001210 0.000000802 0.000001321 -0.000000251 -0.000002121 -0.000000481 -0.000000536 -0.000002647 0.000002210 0.000000449 0.000000039 -0.000000032 -0.000001311 -0.000000559 -0.000000619 -0.000000478 -0.000001393 -0.000001515 0.000000075 0.000001217 -0.000000019 -0.000001004 -0.000002335 0.000000995 -0.000000056 -0.000002184 0.000000613 -0.000000356 -0.000003105 -0.000001188 0.000004875 -0.000000798 -0.000002981 -0.000001159 0.000001511 -0.000000393 0.000001830 0.000001613 0.000000771 0.000000576 0.000001604 0.000000913 0.000002954 0.000002938 160.12779999999998 AuxInfo=1/0/N:6,4,2,13,11,12,3,9,10,5,7,8,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:31OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000080800 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:6,4,2,13,11,12,3,9,10,5,7,8,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:31OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16986.inp" -scrdir="/scratch/" chk=000080800-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000038 0.090706 0.030935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175666e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.3141261359 166 384 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,4,2,13,11,12,3,9,10,5,7,8,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:31OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821581 0.000000 2.424655 1.545832 0.000000 4.999558 1.545913 2.575251 0.000000 1.467907 2.558525 1.530983 3.939767 0.000000 6.351487 2.574795 3.955306 1.543769 5.133304 0.000000 1.460672 4.988398 3.755757 6.307006 2.433768 7.561750 0.000000 2.438482 6.248199 4.857975 7.429168 3.767459 8.789129 1.520065 0.000000 2.756766 6.443008 4.927805 7.394963 4.224336 8.861315 2.559728 1.414794 0.000000 3.762207 7.501727 6.182244 8.756590 4.960792 10.067326 2.537222 1.418221 2.443896 0.000000 4.170383 7.812239 6.281181 8.686966 5.638162 10.180522 3.855603 2.452685 1.414547 2.818825 0.000000 4.893998 8.705205 7.306443 9.871099 6.208895 11.244821 3.841761 2.457922 2.827101 1.411962 2.443578 0.000000 5.061784 8.845520 7.353044 9.844454 6.496914 11.300103 4.361902 2.842028 2.454383 2.449134 1.413387 1.415140 0.000000 4.131449 1.110356 2.185793 2.177900 2.792789 2.797693 5.134958 6.469131 6.805288 7.636857 8.187870 8.890204 9.137264 0.000000 4.138958 1.110379 2.186387 2.178302 2.798746 2.799243 5.149696 6.482999 6.798267 7.667737 8.182840 8.917387 9.148500 1.777307 0.000000 2.633920 2.187639 1.107281 2.815596 2.156920 4.254578 4.004359 4.915824 4.810847 6.263915 6.089422 7.291794 7.221578 2.545723 3.104096 0.000000 2.640086 2.187890 1.107263 2.820656 2.158121 4.259178 4.016612 4.928626 4.797458 6.295588 6.079868 7.319749 7.231981 3.103810 2.543144 1.778206 0.000000 5.104251 2.177578 2.797468 1.108977 4.221306 2.182284 6.459674 7.469086 7.318804 8.817242 8.550951 9.863228 9.749093 2.530932 3.091887 2.581790 3.139524 0.000000 5.112121 2.177930 2.799452 1.108922 4.226640 2.182231 6.473076 7.483004 7.314394 8.845831 8.548317 9.889691 9.761733 3.091824 2.531019 3.134527 2.589528 1.774446 0.000000 2.123441 2.824265 2.189287 4.263748 1.114415 5.291380 2.698205 4.095885 4.704762 5.158094 6.097641 6.453438 6.856513 3.155523 2.605959 3.092930 2.522160 4.790243 4.449245 0.000000 2.123037 2.818324 2.188168 4.255332 1.114398 5.280983 2.687660 4.088788 4.727082 5.127113 6.115899 6.429805 6.854146 2.592928 3.156239 2.522698 3.093103 4.435871 4.787568 1.801896 0.000000 2.117273 5.153934 4.089813 6.541909 2.688134 7.698383 1.115181 2.171599 3.272887 2.854415 4.479580 4.184286 4.850575 5.361397 5.072355 4.595346 4.247009 6.871100 6.649958 2.469641 3.042615 0.000000 2.118033 5.144475 4.082567 6.527354 2.688127 7.682906 1.114792 2.171691 3.307133 2.816843 4.506423 4.160856 4.853946 5.047522 5.370255 4.225749 4.599830 6.619671 6.870051 3.057880 2.458102 1.794520 0.000000 6.584012 2.842640 4.281323 2.198435 5.296641 1.106530 7.708129 8.994445 9.155993 10.229785 10.499326 11.446573 11.572639 3.161686 2.613648 4.820374 4.482404 3.108821 2.548390 5.219527 5.509260 7.684240 7.875939 0.000000 6.577394 2.841773 4.279625 2.198404 5.291748 1.106509 7.696218 8.982316 9.159225 10.204372 10.501228 11.423100 11.561569 2.611027 3.162389 4.478141 4.822981 2.548854 3.108747 5.514238 5.203784 7.876969 7.656415 1.785948 0.000000 7.196914 3.538057 4.772733 2.203316 6.072030 1.105478 8.476288 9.629929 9.582447 10.947916 10.852161 12.073760 12.034519 3.813837 3.815555 4.941355 4.947635 2.529693 2.530069 6.278945 6.267777 8.655611 8.637828 1.786979 1.786996 0.000000 2.340601 5.690839 4.147259 6.503117 3.740985 8.005238 2.751701 2.163480 1.093256 3.428181 2.189905 3.920246 3.450925 6.144446 6.119307 3.964834 3.923616 6.388554 6.366575 4.327849 4.373594 3.501570 3.554967 8.346197 8.362855 8.663884 0.000000 4.151761 7.668911 6.489373 9.030650 5.115864 10.240916 2.735935 2.183408 3.440300 1.098147 3.916959 2.175112 3.441466 7.701398 7.746432 6.666598 6.711813 9.161997 9.201539 5.181704 5.129676 2.799937 2.728168 10.339025 10.302976 11.184687 4.334696 0.000000 4.786139 8.191389 6.645683 8.899353 6.230902 10.427271 4.733952 3.442755 2.176271 3.915031 1.096214 3.438233 2.178424 8.639910 8.622819 6.361977 6.337328 8.690635 8.675903 6.748189 6.780001 5.382382 5.420753 10.798260 10.810030 11.006519 2.522050 5.013169 0.000000 5.878834 9.659654 8.302102 10.874770 7.129658 12.217062 4.712572 3.448450 3.923118 2.176116 3.438817 1.096031 2.181498 9.795664 9.832021 8.311144 8.348449 10.885078 10.919713 7.311691 7.276796 4.940204 4.903274 12.391357 12.360137 13.073909 5.016230 2.499852 4.346893 0.000000 6.125544 9.882879 8.374182 10.830960 7.571442 12.306588 5.457809 3.937952 3.448015 3.442865 2.182203 2.182403 1.095924 10.191059 10.201665 8.200775 8.210562 10.700007 10.712258 7.936356 7.934878 5.924477 5.928211 12.596934 12.586148 13.008619 4.359865 4.346451 2.513400 2.515470 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,4,2,13,11,12,3,9,10,5,7,8,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,12.3/rA:31OCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s8;s8;s9;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1703277 0.2077361 0.1964500 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5668 LenP2D= 18604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.09D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.283732381002 -542.371510156709 -0.087777775707 -542.535791147829 -0.164280991120 -542.537403268825 -0.001612120996 -542.543619049142 -0.006215780317 -542.543823530885 -0.000204481742 -542.543838507198 -0.000014976313 -542.543841685753 -0.000003178555 -542.543809036870 0.000032648883 -542.543809178197 -0.000000141327 -542.543809167617 0.000000010580 -542.543809219799 -0.000000052181 -542.543809222952 -0.000000003153 -542.543809223040 -0.000000000088 -542.543809223056 -0.000000000016 -542.543809223 15 5.396008186175e+02 -2.701794423584e+03 8.993356696080e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 4160749568 MDV= 4064575094 LenX= 4064575094 LenY= 4064547097 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408349. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.19D+02 8.04D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 6.93D+01 2.45D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 2.54D-01 5.71D-02. 92 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 4.23D-05 8.59D-04. 45 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 9.18D-09 9.29D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 6.67D-13 9.09D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 3.12D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.345 -2.920 129.848 1.150 0.657 80.793 261.392 -4.397 248.390 2.959 2.111 131.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.800S 2017-06-11T19:29:27.000+02:00 -18.76013 -9.94580 -9.93990 -9.90982 -9.90063 -9.90000 -9.89831 -9.89799 -9.89247 -9.89176 -9.89013 -9.88938 -9.88060 -0.93174 -0.76980 -0.72515 -0.69572 -0.67004 -0.66485 -0.61717 -0.58521 -0.54231 -0.52872 -0.51929 -0.51265 -0.45465 -0.43433 -0.43424 -0.40919 -0.40298 -0.38364 -0.38150 -0.37979 -0.36777 -0.36369 -0.35109 -0.33917 -0.32124 -0.31001 -0.29810 -0.29455 -0.29356 -0.28794 -0.27938 -0.27669 -0.26289 -0.21966 -0.21415 -0.20063 -0.03173 -0.02680 0.05406 0.08322 0.08938 0.09498 0.09967 0.10599 0.11275 0.13132 0.13775 0.14748 0.14795 0.14857 0.15317 0.16474 0.16960 0.17314 0.17846 0.18291 0.18415 0.19475 0.20067 0.20726 0.20897 0.21488 0.22857 0.23868 0.24417 0.24619 0.25883 0.26266 0.27591 0.27641 0.29079 0.29241 0.30634 0.30772 0.31921 0.32686 0.32917 0.34255 0.34694 0.35154 0.36680 0.36882 0.37456 0.38208 0.39406 0.40733 0.40939 0.41261 0.42585 0.43617 0.44748 0.44923 0.45742 0.48255 0.48930 0.49800 0.50470 0.51698 0.52023 0.56259 0.61377 0.62085 0.63603 0.66642 0.69695 0.72842 0.75115 0.83051 0.86864 0.87962 0.89106 0.90411 0.91447 0.92757 0.95216 0.97581 0.98437 0.98801 0.98895 1.00148 1.03192 1.04270 1.06350 1.08179 1.09791 1.10470 1.13374 1.14650 1.15763 1.16265 1.16897 1.18849 1.20850 1.24464 1.27918 1.33222 1.34493 1.45180 1.49072 1.78837 22.32717 22.49036 22.53307 22.56099 22.56601 22.59370 22.62205 22.65124 22.66561 22.67667 22.68763 22.78341 41.54873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289182 -0.342133 -0.389564 -0.351154 -0.254841 -0.693356 -0.344063 0.380893 -0.412691 -0.377720 -0.217495 -0.228409 -0.242793 0.184138 0.184779 0.209088 0.208908 0.196962 0.196988 0.185428 0.184187 0.201068 0.200551 0.209415 0.209402 0.217529 0.278010 0.224271 0.223190 0.223133 0.225459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.289182 0.026784 0.028432 0.042797 0.114774 -0.057010 0.057557 0.380893 -0.134681 -0.153449 0.005695 -0.005276 -0.017334 0.00000 4.23580223e-01 -5.82232874e-01 1.72767629e-02 1.81345366e+02 -2.91990105e+00 1.29848358e+02 1.15011403e+00 6.56885452e-01 8.07925308e+01 -38.0245 -5.7406 -3.6861 -0.0007 0.0003 0.0007 1.6484 24.1412 45.3566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.2530 23.7301 45.3189 54.0155 82.6343 107.6142 129.1619 135.7497 204.2713 221.3547 235.4778 253.5410 375.3539 402.2676 408.6917 463.6018 503.3469 592.8730 616.5694 702.3639 728.2506 737.8151 767.8983 805.9711 849.6034 856.9176 884.5768 908.9068 941.4574 964.6557 979.0593 989.6152 994.8998 1015.4590 1020.3348 1026.6432 1053.8021 1073.3239 1077.1091 1088.0164 1126.6340 1149.5843 1170.6487 1183.9031 1198.3802 1206.1612 1214.4818 1248.0592 1256.3781 1277.7517 1288.5186 1301.9175 1317.8642 1342.4233 1353.6129 1383.1517 1389.5677 1402.7706 1438.9487 1462.4676 1465.2854 1468.7830 1477.7829 1478.4778 1485.3551 1486.5103 1491.9117 1595.0112 1618.9674 2894.5956 2907.6342 2934.4099 2951.9374 2953.3522 2968.9352 2972.2404 2989.7826 2993.5666 3023.3876 3055.3376 3069.1360 3072.0780 3107.9629 3124.0610 3138.4036 3157.2607 3177.2544 1.8563 3.6011 4.0713 2.5483 2.3981 2.5027 3.7201 2.3011 2.9880 4.7128 1.0974 3.6843 3.3546 2.8420 4.1723 2.7732 3.5975 5.3211 6.4020 2.3281 1.0711 1.3503 1.1080 4.1861 1.1684 1.2511 2.1223 1.3098 4.9475 1.1508 1.3704 6.2850 1.3442 3.5108 1.6927 2.2425 4.3270 2.3138 2.1879 2.2182 2.6324 1.4365 1.0530 1.1131 1.3255 1.1726 2.4767 1.2884 1.2411 1.0779 1.1047 1.3790 1.3606 1.3790 1.6503 3.6237 1.2354 1.8092 2.1232 1.0909 1.0669 1.0789 1.0728 1.0452 1.4764 1.4458 1.0975 6.1793 6.0372 1.0546 1.0542 1.1036 1.1057 1.0585 1.0584 1.0369 1.0590 1.0989 1.1031 1.1043 1.1009 1.0992 1.0876 1.0866 1.0931 1.0989 1.0955 0.0009 0.0012 0.0049 0.0044 0.0096 0.0171 0.0366 0.0250 0.0735 0.1361 0.0359 0.1395 0.2785 0.2710 0.4106 0.3512 0.5370 1.1020 1.4339 0.6767 0.3347 0.4331 0.3849 1.6021 0.4969 0.5413 0.9784 0.6375 2.5837 0.6309 0.7740 3.6265 0.7839 2.1330 1.0383 1.3926 2.8311 1.5705 1.4956 1.5471 1.9686 1.1185 0.8502 0.9192 1.1215 1.0051 2.1523 1.1824 1.1542 1.0368 1.0807 1.3772 1.3923 1.4642 1.7816 4.0845 1.4054 2.0976 2.5902 1.3747 1.3496 1.3713 1.3804 1.3461 1.9192 1.8823 1.4393 9.2623 9.3231 5.2063 5.2512 5.5990 5.6769 5.4397 5.4968 5.3971 5.5775 5.8021 5.9409 6.0736 6.1098 6.1123 6.1895 6.2483 6.3435 6.4540 6.5160 0.7688 0.0616 0.0515 1.3125 5.5899 1.4415 0.6673 3.9896 1.7438 0.4186 0.0096 1.7176 0.6560 0.0222 0.2115 9.3575 5.4085 1.7712 0.0660 26.7231 9.9422 88.4520 0.0145 1.0456 0.9326 0.1860 5.7677 1.6911 17.4183 1.5579 0.0262 0.1184 0.0769 4.2897 2.1673 26.1886 88.9704 37.3328 13.0553 75.5251 0.9918 1.1974 0.3026 2.4968 0.0211 4.0028 2.2266 1.1084 0.0672 0.1113 0.5937 21.9413 1.5378 30.7379 1.6456 7.6957 15.0186 1.6707 10.8508 13.1487 1.0684 5.0795 1.1702 11.8327 9.0997 14.7647 13.4718 1.7754 9.6177 23.2784 96.6397 56.8170 44.9021 17.6094 55.1043 34.9859 42.4166 2.1602 14.5706 47.6463 108.6372 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